CID 11348297

4-ethyl-1-(3-ethylpentyl)-1-octyl sulfate

Structural Information

Molecular Formula

C₁₇H₃₆O₄S

SMILES

CCCCC(CC)CCC(CCC(CC)CC)OS(=O)(=O)O

InChI

InChI=1S/C17H36O4S/c1-5-9-10-16(8-4)12-14-17(21-22(18,19)20)13-11-15(6-2)7-3/h15-17H,5-14H2,1-4H3,(H,18,19,20)

InChIKey

MSYSDQBIFATOQW-UHFFFAOYSA-N

Compound name

3,9-diethyltridecan-6-yl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 402
Patents: 336.23343 Da
Monoisotopic Mass: 6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	337.240706	185.6
[M+Na]+	359.222648	187.4
[M-H]-	335.226154	182.7
[M+NH4]+	354.267253	198.9
[M+K]+	375.196588	184.9
[M+H-H2O]+	319.230690	179.3
[M+HCOO]-	381.231631	195.6
[M+CH3COO]-	395.247281	210.2
[M+Na-2H]-	357.208096	181.0
[M]+	336.23288142	193.1
[M]-	336.23397858	193.1

Literature stripe

literature stripe

Patent stripe

patents stripe